3-(4-Bromo-phenyl-sulfin-yl)-5-fluoro-2-methyl-1-benzofuran.
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ABSTRACT:
PROVIDER: S-EPMC3295518 | BioStudies |
REPOSITORIES: biostudies
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Project description:There are two mol-ecules in the asymmetric unit of the title imidazole derivative, C(20)H(16)ClFN(2)OS(2). In one mol-ecule, the dithiol-ane ring is disordered over two positions in a 0.849?(9):0.151?(10) ratio. The imidazole ring makes dihedral angles of 79.56?(9) and 18.45?(9)° with the 4-chloro-phenyl and 2-fluoro-phenyl rings, respectively, in one mol-ecule; in the other mol-ecule, the corresponding angles are 82.72?(9) and 17.39?(10)°. In the crystal, mol-ecules are linked by weak C-H?O inter-actions and these linked mol-ecules are stacked along the b axis by ?-? inter-actions with a centroid-centroid distance of 3.4922?(11)?Å. In addition, ?-? inter-actions between the imidazole and 2-fluoro-phenyl rings are also observed, with centroid-centroid distances of 3.4867?(11) and 3.4326?(10)?Å. The crystal is further consolidated by weak C-H?? inter-actions. Cl?S [3.5185?(8)?Å], C?O [3.192?(3)?Å] and C?C [3.326?(2)-3.393?(3)?Å] short contacts are also observed.
| S-EPMC3051534 | BioStudies
Project description:In the essentially planar (r.m.s. deviation = 0.023?Å) title compound, C(10)H(6)Br(2)O, an intra-molecular O-H?Br hydrogen bond generates an S(5) ring. In the crystal, mol-ecules are linked by an ?O-H?O-H?O- C(2) chain extending along [100], which involves the same H atom that participates in the intra-molecular hydrogen bond. Aromatic ?-? inter-actions [centroid-centroid separation = 3.737?(4)?Å] help to consolidate the packing.
| S-EPMC3213629 | BioStudies
Project description:The asymmetric unit of the title compound, C(11)H(10)ClN(3)O, contains two geometrically different mol-ecules, A and B, in both of which the pyridazine rings are essentially planar with r.m.s. deviations of 0.0137 and 0.0056Å, respectively. In mol-ecule A, the dihedral angle between the pyridazine and benzene rings is 6.5?(2)°, whereas in mol-ecule B it is 27.93?(7)°. In mol-ecule B, an intramolecular N-H?O hydrogen bond forms an S(5) ring motif. In both molecules, S(6) ring motifs are present due to non-classical C-H?N hydrogen bonds. The ?-? inter-actions between the pyridazine rings of A mol-ecules [3.4740?(13)?Å] and B mol-ecules [3.4786?(17)?Å] have very similar centroid-centroid separations. ?-? Inter-actions also occur between the benzene rings of B mol-ecules with a centroid-centroid separation of 3.676?(2)?Å and a slippage of 1.02?Å. In the crystal, the mol-ecules are linked into chains extending along [010] by C-H?N and C-H?Cl interactions.
| S-EPMC3275194 | BioStudies
Project description:The asymmetric unit of the title compound, C(24)H(27)N(3)O(4), contains two mol-ecules, A and B. The benzimidazole rings are essentially planar [maximum deviations = 0.0144?(10) and 0.0311?(8)?Å in A and B, respectively]. The dihedral angle between the benzimidazole mean plane and its attached benzene ring is 36.90?(5) ° for mol-ecule A and 51.40?(5) ° for mol-ecule B. In both mol-ecules, the pyrrolidine ring adopts an envelope conformation with a C atom as the flap. In molecule B, the flap C atom is disordered over two positions in a 0.711?(6):0.289?(6) ratio. In the crystal, C-H?O inter-actions link the mol-ecules, generating [100] chains. The crystal packing also features weak ?-? inter-actions between the imidazole and benzene rings [centroid-centroid distances = 3.8007?(7) and 3.8086?(7)?Å] and between the benzene rings [centroid-centroid distance = 3.7001?(7)?Å] and C-H?? inter-actions involving the benzene rings.
| S-EPMC3275001 | BioStudies
Project description:The title compound, C(13)H(9)N·0.75H(2)O was obtained during a study of the polymorphic system of acridine, by slow evaporation from an ethanol-water solution. There are two acridine mol-ecules (indicated by I and II, respectively) and one and a half water mol-ecules in the asymmetric unit. The half-mol-ecule of water is located on a crystallographic twofold axis. The crystal structure is built up from two threads of mol-ecule II sewn together with water mol-ecules through O-H?O and O-H?N hydrogen bonds from one side and with ?-? inter-actions [centroid-centroid distance = 3.640?(3) and 3.7431?(3)?Å] between overlapping mol-ecules II on the other side. Mol-ecule I is attached to this thread from both sides by C-H?O hydrogen bonds. The threads are connected to each other by ?-? inter-actions [centroid-centroid distances = 3.582?(3) and 3.582?(3)?Å] between the inner side of mol-ecule I and stabilized by a C-H?? inter-action on the other side of mol-ecule I. This thread with rows of mol-ecule I hanging on its sides is generated by translation perpendicular to the a axis.
| S-EPMC3201491 | BioStudies
Project description:In the title mol-ecule, C(8)H(7)NO(2), all the non-H atoms lie essentially in the same plane (r.m.s. deviation = 0.019?Å) In the crystal structure, weak inter-molecular C-H?O inter-actions link mol-ecules into chains along [100]. In addition, there are ?-? stacking inter-actions between mol-ecules related by the c-glide plane, with alternating centroid-centroid distances of 3.434?(2) and 3.639?(2)?Å.
| S-EPMC2983595 | BioStudies
Project description:The two new tetra-kis-substituted pyrazines, 1,1',1'',1'''-(pyrazine-2,3,5,6-tetra-yl) tetra-kis-(N,N-di-methyl-methanamine), C16H32N6, (I) and N,N',N'',N'''-[pyrazine-2,3,5,6-tetra-yltetra-kis-(methyl-ene)]tetra-kis-(N-methyl-aniline), C36H40N6, (II), both crystallize with half a mol-ecule in the asymmetric unit; the whole mol-ecules are generated by inversion symmetry. There are weak intra-molecular C-H?N hydrogen bonds present in both mol-ecules and in (II) the pendant N-methyl-aniline rings are linked by a C-H?? inter-action. The degredation product, N,N'-[(6-phenyl-6,7-di-hydro-5H-pyrrolo-[3,4-b]pyrazine-2,3-di-yl)bis(methyl-ene)]bis-(N-methyl-aniline), C28H29N5, (III), was obtained several times by reacting (II) with different metal salts. Here, the 6-phenyl ring is almost coplanar with the planar pyrrolo-[3,4-b]pyrazine unit (r.m.s. deviation = 0.029?Å), with a dihedral angle of 4.41?(10)° between them. The two N-meth-yl-aniline rings are inclined to the planar pyrrolo-[3,4-b]pyrazine unit by 88.26?(10) and 89.71?(10)°, and to each other by 72.56?(13)°. There are also weak intra-molecular C-H?N hydrogen bonds present involving the pyrazine ring and the two N-methyl-aniline groups. In the crystal of (I), there are no significant inter-molecular contacts present, while in (II) mol-ecules are linked by a pair of C-H?? inter-actions, forming chains along the c-axis direction. In the crystal of (III), mol-ecules are linked by two pairs of C-H?? inter-actions, forming inversion dimers, which in turn are linked by offset ?-? inter-actions [inter-centroid distance = 3.8492?(19)?Å], forming ribbons along the b-axis direction.
| S-EPMC7057384 | BioStudies
Project description:In the title compound, C20H16N2O3, the phenyl substituent attached to the pyrazole ring makes a dihedral angle of 4.87?(7)° with the rest of the mol-ecule. In the crystal, mol-ecules are connected into inversion dimers of the R 2 (2)(14) type by pairs of C-H?O inter-actions. ?-? inter-actions exist between the benzene and pyrazole rings at a distance of 3.701?(1)?Å. Similarly, ?-? inter-actions are present at a centroid-centroid distance of 3.601?(1)?Å between the oxygen-containing heterocyclic ring and meth-oxy substituted aromatic ring of a neighbouring mol-ecule. Additional C-H?? and C=O?? inter-actions are also observed.
| S-EPMC4459315 | BioStudies
Project description:The title compound, C14H12ClNO4S, crystallizes with two mol-ecules in the asymmetric unit. The dihedral angles between the benzene rings are 89.68?(1) (mol-ecule 1) and 82.9?(1)° (mol-ecule 2). In each mol-ecule, intra-molecular N-H?O hydrogen bonds between the amide H atom and the meth-oxy O atom generate S(6) loops. In the crystal, mol-ecule 2 is linked into inversion dimers through pairs of C-H?O inter-actions, forming an R 2 (2)(8) ring motif. Mol-ecules 1 and 2 are further linked along the b-axis direction through C-H?? inter-actions. The crystal structure is further stabilized by several ?-? stacking inter-actions [centroid-centroid separations = 3.7793?(1), 3.6697?(1) and 3.6958?(1)?Å], thus generating a three-dimensional architecture.
| S-EPMC3884364 | BioStudies
Project description:The title compound, C(19)H(12)N(2)O(3), has two independent mol-ecules (A and B) in the asymmetric unit. There is an intra-molecular O-H?N hydrogen bond in each mol-ecule. The mean planes of the naphthalene [maximum deviations = 0.024?(3) and 0.030?(3)?Å in A and B, respectively] and the isoindoline units [maximum deviations 0.009?(3) and 0.008?(3)?Å in A and B, respectively] are almostly coplanar, with dihedral angles of 4.25?(9) ad 3.84?(9)° in mol-ecules A and B, respectively. The two independent mol-ecules are connected by ?-? inter-actions [centroid-centroid distances 3.5527?(19) and 3.5627?(19)?Å]. In the crystal, the A+B pairs are further connected via ?-? inter-actions [centroid-centroid distances = 3.693?(2)-3.831?(2)?Å], leading to the formation of columns propagating along the a-axis direction. The columns are linked via C-H?O inter-actions, leading to the formation of a three-dimensional network.
2011-01-01 | S-EPMC3238836 | BioStudies